Compound Detail

CHEMBL1958439

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COc1ccc(NS(=O)(=O)c2cccc(/C=C/C(=O)NO)c2)cc1

ChEMBL ↗ Properties Compare Identifier

Basic Information

ChEMBL ID	CHEMBL1958439
Phase	Preclinical
Structure Type	MOL
InChI Key	WFTGONGCXPFUHR-BJMVGYQFSA-N

Targets

Activities

Assay Types

PK Parameters

Publications

Known Names

348.4

MW (Da)

2.01

ALogP

HBA

HBD

104.7

PSA (Å²)

0.42

QED

Ro5 Violations

Rot. Bonds

First in Class Prodrug

IC50 2 meas. best 7.89

Target	Type	Best pChEMBL	Mean pChEMBL	Best (nM)	# Data
Histone deacetylase CHEMBL2093865	IC50	7.89	7.89	13.0	1
Trypanosoma brucei CHEMBL612849	IC50	6.22	6.22	606.0	1

Top measurements by pChEMBL value

Target	Type	Rel.	Value	Units	pChEMBL	Assay	PubMed
Histone deacetylase	IC50	=	13.0	nM	7.89	Inhibition of HDAC expressed in human HeLa cells after 1 hr by fluorescence anal...	22326398
Trypanosoma brucei	IC50	=	606.0	nM	6.22	Antitrypanosomal activity against bloodstream Trypanosoma brucei 427 after 48 hr...	22326398

PubMed	DOI	Target Context	# Activities
22326398	10.1016/j.bmcl.2012.01.072	Trypanosoma brucei	2
22326398	10.1016/j.bmcl.2012.01.072	Histone deacetylase	1
22326398	10.1016/j.bmcl.2012.01.072	Histone deacetylase 1	1
22326398	10.1016/j.bmcl.2012.01.072	Histone deacetylase 4	1
22326398	10.1016/j.bmcl.2012.01.072	Histone deacetylase 3	1
22326398	10.1016/j.bmcl.2012.01.072	Histone deacetylase 9	1
22326398	10.1016/j.bmcl.2012.01.072	Histone deacetylase 6	1
22326398	10.1016/j.bmcl.2012.01.072	Histone deacetylase 7	1
22326398	10.1016/j.bmcl.2012.01.072	Histone deacetylase 2	1
22326398	10.1016/j.bmcl.2012.01.072	Histone deacetylase 8	1

Data from ChEMBL 36 via Core Engine